Hi Justin and Hannes,
Thank you for the replay.
I apologize for the insufficient information.
Actually, I calculated them with couple-moltype = solute and init-lambda-state
= 1.
The other parameters except for fep-lambdas, the number of core(8) and hardware
were same.
When I look at "REAL CCLE AND TIME ACCOUNTING" in log file, there is large
difference in "PME redist. X/F".
What makes it much longer?
I would appreciate any comments or concerns.
Input1(fep-lambdas = 0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0)
Computing: Nodes Th. Count Wall t (s) G-Cycles %
-
Domain decomp. 81 25 100.985 2100.559 0.2
DD comm. load 81501 0.0040.082 0.0
Neighbor search81 250001 351.227 7305.783 0.8
Comm. coord. 81251 74.248 1544.405 0.2
Force 812518671.720 180378.28820.8
Wait + Comm. F 81251 49.926 1038.492 0.1
PME mesh 81251 31496.259 655145.85575.6
Write traj.81547 0.2755.710 0.0
Update 81251 284.487 5917.540 0.7
Constraints81502 396.070 8238.552 1.0
Comm. energies 81 250001 7.876 163.837 0.0
Rest 8 250.084 5201.928 0.6
-
Total 8 41683.159 867041.031 100.0
-
-
PME redist. X/F81753 26513.015 551490.63263.6
PME spread/gather 81 10043879.93680705.579 9.3
PME 3D-FFT 81 1004 702.65614615.765 1.7
PME 3D-FFT Comm. 81 2008 264.536 5502.543 0.6
PME solve 81502 127.236 2646.610 0.3
-
Core t (s) Wall t (s)(%)
Time: 332678.40041683.159 798.1
11h34:43
(ns/day)(hour/ns)
Performance: 10.3642.316
Finished mdrun on node 0 Thu Apr 2 06:31:45 2015
*
Input2(fep-lambdas = 0.0 0.1 0.2)
*
Computing: Nodes Th. Count Wall t (s) G-Cycles %
-
Domain decomp. 81 25 85.779 1784.259 0.5
DD comm. load 81501 0.0030.072 0.0
Neighbor search81 250001 312.515 6500.517 1.7
Comm. coord. 81251 69.584 1447.387 0.4
Force 812514219.96387778.08923.5
Wait + Comm. F 81251 46.401 965.178 0.3
PME mesh 81251 12342.326 256728.71768.8
Write traj.81520 0.1503.117 0.0
Update 81251 262.237 5454.706 1.5
Constraints81502 368.111 7656.961 2.1
Comm. energies 81 250001 6.524 135.712 0.0
Rest 8 227.039 4722.575 1.3
-
Total 8 17940.633 373177.290 100.0
-
-
PME redist. X/F817537982.056 166032.15844.5
PME spread/gather 81 10043327.97569224.12918.5
PME 3D-FFT 81 1004 645.03613417.186 3.6
PME 3D-FFT Comm. 81 2008 259.876 5405.587 1.4
PME solve 81502 118.906 2473.318 0.7
-
Core t (s) Wall t (s)(%)
Time: 143196.26017940.633 798.2
4h59:00
(ns/day)(hour/ns)
Performance: 24.0790.997
Finished mdrun on node 0
